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Compound Detail

CHEMBL1271533

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Nc1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1271533
Phase Preclinical
Structure Type MOL
InChI Key HEPDAJRNJBNJAE-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
2.75
ALogP
8
HBA
1
HBD
90.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N6O2
MW 416.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.0 9.0 1.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.68 7.68 21.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 7.4 7.4 40.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.24 7.24 58.0 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 6.79 6.79 164.0 1
AMP-activated protein kinase, AMPK
CHEMBL2096907
 IC50 6.66 6.66 220.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.36 6.36 440.0 1
Ephrin type-A receptor 2
CHEMBL2068
 IC50 6.08 6.08 840.0 1
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.0 nM 9.0 Inhibition of FLT3 by Hot Spot filtration binding assay 20932747
Proto-oncogene tyrosine-protein kinase Src IC50 = 21.0 nM 7.68 Inhibition of c-SRC by Hot Spot filtration binding assay 20932747
Vascular endothelial growth factor receptor 1 IC50 = 40.0 nM 7.4 Inhibition of FLT1 by Hot Spot filtration binding assay 20932747
Vascular endothelial growth factor receptor 2 IC50 = 58.0 nM 7.24 Inhibition of KDR by Hot Spot filtration binding assay 20932747
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 164.0 nM 6.79 Inhibition of MNK1 by Hot Spot filtration binding assay 20932747
AMP-activated protein kinase, AMPK IC50 = 220.0 nM 6.66 Inhibition of human AMPK alpha-2/beta-1/gamma-1 by Hot Spot filtration binding a... 20932747
Tyrosine-protein kinase Lck IC50 = 440.0 nM 6.36 Inhibition of LCK by Hot Spot filtration binding assay 20932747
Ephrin type-A receptor 2 IC50 = 840.0 nM 6.08 Inhibition of EphA2 by Hot Spot filtration binding assay 20932747
Ribosomal protein S6 kinase alpha-1 IC50 = 1100.0 nM 5.96 Inhibition of RSK1 by Hot Spot filtration binding assay 20932747

Literature References

PubMed DOI Target Context # Activities
20932747 10.1016/j.bmcl.2010.09.088 AMP-activated protein kinase, AMPK 1
20932747 10.1016/j.bmcl.2010.09.088 Proto-oncogene tyrosine-protein kinase Src 1
20932747 10.1016/j.bmcl.2010.09.088 Ephrin type-A receptor 2 1
20932747 10.1016/j.bmcl.2010.09.088 Vascular endothelial growth factor receptor 1 1
20932747 10.1016/j.bmcl.2010.09.088 Receptor-type tyrosine-protein kinase FLT3 1
20932747 10.1016/j.bmcl.2010.09.088 Vascular endothelial growth factor receptor 2 1
20932747 10.1016/j.bmcl.2010.09.088 Tyrosine-protein kinase Lck 1
20932747 10.1016/j.bmcl.2010.09.088 MAP kinase-interacting serine/threonine-protein kinase 1 1
20932747 10.1016/j.bmcl.2010.09.088 Ribosomal protein S6 kinase alpha-1 1

Data from ChEMBL 36 via Core Engine